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Compound Detail

CHEMBL1956162

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O=C(Nc1cccc2cccnc12)c1ccc(N2C(=O)[C@@H]3[C@@H]4CC[C@@H](C4)[C@@H]3C2=O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1956162
Phase Preclinical
Structure Type MOL
InChI Key LFGACFGWTJMDPZ-ALFLXDJESA-N
3
Targets
7
Activities
2
Assay Types
0
PK Parameters
15
Publications
0
Known Names

Molecular Properties

411.5
MW (Da)
4.02
ALogP
4
HBA
1
HBD
79.4
PSA (Ų)
0.66
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H21N3O3
MW 411.46
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -1.11

Activity Summary

IC50 6 meas. best 7.62
EC50 1 meas. best 6.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Molecular identity unknown
CHEMBL612546
 IC50 7.62 7.62 24.0 1
Poly [ADP-ribose] polymerase tankyrase-2
CHEMBL6154
 IC50 7.51 7.4233 30.9 3
Poly [ADP-ribose] polymerase tankyrase-2
CHEMBL6154
 EC50 6.7 6.7 200.0 1
Poly [ADP-ribose] polymerase tankyrase-1
CHEMBL6164
 IC50 6.46 6.46 343.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Molecular identity unknown IC50 = 24.0 nM 7.62 Inhibition of beta-casein-dependent canonical Wnt3 pathway in human HEK293T cell... 22191557
Poly [ADP-ribose] polymerase tankyrase-2 IC50 = 30.9 nM 7.51 Inhibition of recombinant human N-terminal His-GST-tagged TNKS2 (849 to 1166 res... 27983846
Poly [ADP-ribose] polymerase tankyrase-2 IC50 = 31.0 nM 7.51 Inhibition of recombinant human N-terminal His-GST-tagged TNKS2 (849 to 1166 res... 27983846
Poly [ADP-ribose] polymerase tankyrase-2 IC50 = 56.0 nM 7.25 Inhibition of TNKS2 (unknown origin) 27983846
Poly [ADP-ribose] polymerase tankyrase-2 EC50 = 200.0 nM 6.7 Activity of N-terminus hexaHis-tagged human TNSK2 expressed in Escherichia coli ... 22233320
Poly [ADP-ribose] polymerase tankyrase-1 IC50 = 346.74 nM 6.46 Inhibition of recombinant human N-terminal GST-tagged TNKS1 (1001 to 1327 residu... 27983846
Poly [ADP-ribose] polymerase tankyrase-1 IC50 = 343.0 nM 6.46 Inhibition of recombinant human N-terminal GST-tagged TNKS1 (1001 to 1327 residu... 27983846

Literature References

PubMed DOI Target Context # Activities
27983846 10.1021/acs.jmedchem.6b01574 Unchecked 4
27983846 10.1021/acs.jmedchem.6b01574 Poly [ADP-ribose] polymerase tankyrase-2 3
22191557 10.1021/jm2010223 Molecular identity unknown 2
22191557 10.1021/jm2010223 H9 2
27983846 10.1021/acs.jmedchem.6b01574 Poly [ADP-ribose] polymerase tankyrase-1 2
22233320 10.1021/jm201510p Poly [ADP-ribose] polymerase tankyrase-2 1
27983846 10.1021/acs.jmedchem.6b01574 Protein mono-ADP-ribosyltransferase PARP16 1
27983846 10.1021/acs.jmedchem.6b01574 Protein mono-ADP-ribosyltransferase PARP15 1
27983846 10.1021/acs.jmedchem.6b01574 Protein mono-ADP-ribosyltransferase PARP14 1
27983846 10.1021/acs.jmedchem.6b01574 Protein mono-ADP-ribosyltransferase PARP12 1
27983846 10.1021/acs.jmedchem.6b01574 Protein mono-ADP-ribosyltransferase PARP10 1
27983846 10.1021/acs.jmedchem.6b01574 Protein mono-ADP-ribosyltransferase PARP4 1
27983846 10.1021/acs.jmedchem.6b01574 Protein mono-ADP-ribosyltransferase PARP3 1
27983846 10.1021/acs.jmedchem.6b01574 Poly [ADP-ribose] polymerase 2 1
27983846 10.1021/acs.jmedchem.6b01574 Poly [ADP-ribose] polymerase 1 1

Data from ChEMBL 36 via Core Engine